N-methyl-4-{[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]methyl}benzene-1-sulfonamide

• ChemBase编号: 329126
• 分子式: C18H27N3O3S
• 平均质量: 365.49028
• 单一同位素质量: 365.17731274
• SMILES: S(=O)(=O)(c1ccc(CN2CCC(C(=O)N3CCCC3)CC2)cc1)NC
• Canonical SMILES: CNS(=O)(=O)c1ccc(cc1)CN1CCC(CC1)C(=O)N1CCCC1
• InChI: InChI=1S/C18H27N3O3S/c1-19-25(23,24)17-6-4-15(5-7-17)14-20-12-8-16(9-13-20)18(22)21-10-2-3-11-21/h4-7,16,19H,2-3,8-14H2,1H3
• InChIKey: JGCYBEFZBATQTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-4-{[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]methyl}benzene-1-sulfonamide
• IUPAC传统名: N-methyl-4-{[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]methyl}benzenesulfonamide
• 别名: N-methyl-4-{[4-(pyrrolidin-1-ylcarbonyl)piperidin-1-yl]methyl}benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 10.177097
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3598355
• LogD (pH = 7.4): 0.35679772
• Log P: 0.8636671
• 摩尔折射率: 99.1938 cm^3
• 极化性: 38.984028 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.95
• LOG S: -2.68
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 4